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Chemical ID: 6698869
Chemical ID:
6698869
Name [?]:
8-benzylamino-7-isopentyl-3-methyl-9H-purine-2,6-dione
SMILES [?]:
CC(C)CCn1c2c(=O)[nH]c(=O)n(c2[nH+]c1NCc3ccccc3)C
InChi [?]:
InChI=1/C18H23N5O2/c1-12(2)9-10-23-14-15(22(3)18(25)21-16(14)24)20-17(23)19-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,19,20)(H,21,24,25)/p+1
InChi Info:
AuxInfo=1/1/N:1,3,25,22,21,23,20,24,4,5,18,2,19,7,14,8,16,11,17,15,10,13,6,9,12/E:(1,2)(5,6)(7,8)/rA:25nCCCCCNCCONCONCN+CNCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;d11;s11;d7s13;s14;s6d15;s16;s17;s18;s19;d20;s21;d22;d19s23;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N5O2+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.3899 |
Area: | 563.779 |
Solvation: | -34.4844 |
Coulombic: | -51.5396 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 342.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.51 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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